The influence of density functional approximations on the description of LiH + NH3 → LiNH2 + H2 reaction
✍ Scribed by Marie-Laure Bonnet; Vincent Tognetti
- Book ID
- 113554910
- Publisher
- Elsevier Science
- Year
- 2011
- Tongue
- English
- Weight
- 564 KB
- Volume
- 511
- Category
- Article
- ISSN
- 0009-2614
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📜 SIMILAR VOLUMES
Quasi-classical trajectory (QCT) method is used to calculate the stereodynamics of the reactions H + LiH (v = 0, j = 0) ? H 2 + Li and its isotopic variants based on the ground electronic state potential energy surface (PES) reported by Prudente et al. [14]. The reactive probabilities of the title r
In the present paper, the variational transition-state theory (VTST) method has been used to carry out the dynamical calculations for the D À + H 2 ? HD + H À reaction and the H À + D 2 ? HD + D À reaction, respectively. The investigation of the variation of the potential energy curves and the bond